CaMg2
传统材料 TRAMP-ID: mp-1038993 · Space group: Cm (#8)
Basic Information
Formula
CaMg2
MP-ID
mp-1038993
Elements
2
Sites
6
Density
1.6858
g/cm³
Volume
174.72
ų
Cell a
6.7590
Å
Cell b
6.7590
Å
Cell c
7.9289
Å
α Angle
78.23
°
β Angle
78.23
°
γ Angle
29.57
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.42 | 7.7503 | 1.9 | (0,0,1) |
| 13.86 | 6.3880 | 1.6 | (1,1,0) |
| 16.01 | 5.5361 | 14.4 | (1,1,1) |
| 19.79 | 4.4866 | 4.3 | (1,1,-1) |
| 22.95 | 3.8752 | 5.7 | (0,0,2) |
| 24.22 | 3.6749 | 1.6 | (1,1,2) |
| 26.77 | 3.3304 | 3.1 | (1,0,0) |
| 27.93 | 3.1940 | 3.4 | (2,2,0) |
| 28.58 | 3.1228 | 2.6 | (1,0,1) |
| 29.37 | 3.0408 | 26.1 | (1,1,-2) |
| 29.78 | 3.0005 | 48.0 | (1,0,-1) |
| 32.34 | 2.7681 | 71.8 | (2,2,2) |
| 32.50 | 2.7553 | 51.2 | (2,2,-1) |
| 33.43 | 2.6806 | 100.0 | (2,1,0) |
| 34.53 | 2.5974 | 90.8 | (1,0,2) |
| 34.72 | 2.5835 | 42.3 | (0,0,3) |
| 42.45 | 2.1293 | 9.0 | (3,3,0) |
| 43.53 | 2.0791 | 2.9 | (2,1,-2) |
| 43.65 | 2.0738 | 15.6 | (3,2,1) |
| 45.41 | 1.9975 | 14.0 | (2,1,3) |
| 45.61 | 1.9890 | 1.0 | (1,0,-3) |
| 45.99 | 1.9735 | 6.9 | (1,1,4) |
| 46.40 | 1.9568 | 1.0 | (3,2,2) |
| 47.71 | 1.9064 | 1.5 | (3,2,-1) |
Energy Properties
Formation Energy/atom
0.03101
eV/atom
Energy/atom
-5.09463
eV/atom
Energy above Hull
0.1485
eV/atom
Uncorrected Energy
-1.6930
eV/atom
Volume/atom
29.12
ų
c/a Ratio
1.1731
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.814
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1038993
Reference Citation
The crystal structure and related material properties of CaMg2 were obtained from the Materials Project database (MP-ID: mp-1038993, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75898616
_cell_length_b 6.75898616
_cell_length_c 7.92893700
_cell_angle_alpha 78.22545161
_cell_angle_beta 78.22545161
_cell_angle_gamma 29.56944783
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg2
_chemical_formula_sum 'Ca2 Mg4'
_cell_volume 174.72373688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.61910300 0.61910300 0.26319500 1.0
Ca Ca1 1 0.93847300 0.93847300 0.62140000 1.0
Mg Mg2 1 0.99424500 0.99424500 0.00222900 1.0
Mg Mg3 1 0.33584200 0.33584200 0.32121900 1.0
Mg Mg4 1 0.66868300 0.66868300 0.67839200 1.0
Mg Mg5 1 0.27698800 0.27698800 0.94689800 1.0
